[(1R,2S,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 15895528
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| Compound Synonyms | CHEMBL468680 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C35H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVYBIARXHLUXGT-IVADFWPZSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.854 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.759 |
| Compound Name | [(1R,2S,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,16,16-tetramethyl-8-methylidene-13-oxo-15-oxatetracyclo[9.4.1.01,14.04,9]hexadecan-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.703574866666669 |
| Inchi | InChI=1S/C35H42O10/c1-19-25(44-27(40)15-14-23-12-10-9-11-13-23)16-17-33(7)28(19)29(41-20(2)36)24-18-26(39)34(8)35(45-34,32(24,5)6)31(43-22(4)38)30(33)42-21(3)37/h9-15,24-25,28-31H,1,16-18H2,2-8H3/b15-14+/t24-,25-,28-,29+,30-,31-,33+,34+,35-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@@]3([C@](C2(C)C)(O3)[C@H]([C@@H]([C@]4([C@H]1C(=C)[C@H](CC4)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients